tert-butyl 4-[1-(4-fluorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

C32H41FN6O3 — CID 46280417

About tert-butyl 4-[1-(4-fluorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(4-fluorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46280417) has the molecular formula C32H41FN6O3 and a molecular weight of 576.72 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-fluorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-(4-fluorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 46280417
• Molecular Formula: C32H41FN6O3
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.32
• IUPAC Name: tert-butyl 4-[1-(4-fluorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCCN3CCN(c4ccccc4)CC3)cnn2-c2ccc(F)cc2)CC1
• InChI: InChI=1S/C32H41FN6O3/c1-32(2,3)42-31(41)38-16-13-24(14-17-38)29-28(23-35-39(29)27-11-9-25(33)10-12-27)30(40)34-15-18-36-19-21-37(22-20-36)26-7-5-4-6-8-26/h4-12,23-24H,13-22H2,1-3H3,(H,34,40)
• InChIKey: RNUDPNTWBYWDTC-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (CID 46280417) is tert-butyl 4-[1-(4-fluorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-(4-fluorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-(4-fluorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCCN3CCN(c4ccccc4)CC3)cnn2-c2ccc(F)cc2)CC1.

What is the InChIKey of tert-butyl 4-[1-(4-fluorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?

The InChIKey is RNUDPNTWBYWDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN6O3/c1-32(2,3)42-31(41)38-16-13-24(14-17-38)29-28(23-35-39(29)27-11-9-25(33)10-12-27)30(40)34-15-18-36-19-21-37(22-20-36)26-7-5-4-6-8-26/h4-12,23-24H,13-22H2,1-3H3,(H,34,40).

What are the key properties of tert-butyl 4-[1-(4-fluorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?

tert-butyl 4-[1-(4-fluorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 576.72 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-(4-fluorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46280417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).